3-{1-propyl-5-[1-(1H-1,2,4-triazol-1-yl)ethyl]-1H-1,2,4-triazol-3-yl}-1H-indole

• ChemBase ID: 363634
• Molecular Formular: C17H19N7
• Molecular Mass: 321.37966
• Monoisotopic Mass: 321.17019364
• SMILES: c1(nc(c2c[nH]c3c2cccc3)nn1CCC)C(n1ncnc1)C
• Canonical SMILES: CCCn1nc(nc1C(n1cncn1)C)c1c[nH]c2c1cccc2
• InChI: InChI=1S/C17H19N7/c1-3-8-23-17(12(2)24-11-18-10-20-24)21-16(22-23)14-9-19-15-7-5-4-6-13(14)15/h4-7,9-12,19H,3,8H2,1-2H3
• InChIKey: ZLDVDKCVMJXPQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{1-propyl-5-[1-(1H-1,2,4-triazol-1-yl)ethyl]-1H-1,2,4-triazol-3-yl}-1H-indole
• IUPAC Traditional name: 3-{1-propyl-5-[1-(1,2,4-triazol-1-yl)ethyl]-1,2,4-triazol-3-yl}-1H-indole
• Synonyms: 3-{1-propyl-5-[1-(1H-1,2,4-triazol-1-yl)ethyl]-1H-1,2,4-triazol-3-yl}-1H-indole

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.247195
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.9940417
• LogD (pH = 7.4): 2.99425
• Log P: 2.9942532
• Molar Refractivity: 126.4167 cm^3
• Polarizability: 36.311855 Å^3
• Polar Surface Area: 77.21 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.23
• LOG S: -3.45
• Polar Surface Area: 77.21 Å^2
• Rotatable Bonds: 5